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TitleParallelization of kinetic Monte Carlo algorithm to simulate AL3Sc precipitation
Author(s)Moura, Alfredo de
Esteves, António
KeywordsAl3Sc precipitation
Vacancy diffusion
Kinetic Monte Carlo
Issue dateJun-2015
Abstract(s)The present paper reports the precipitation process of Al3Sc structures in an aluminum scandium alloy, which has been simulated with a synchronous parallel kinetic Monte Carlo (spkMC) algorithm. The spkMC implementation is based on the vacancy diffusion mechanism. To filter the raw data generated by the spkMC simulations, the density-based clustering with noise (DBSCAN) method has been employed. spkMC and DBSCAN algorithms were implemented in the C language and using MPI library. The simulations were conducted in the SeARCH cluster located at the University of Minho. The Al3Sc precipitation was successfully simulated at the atomistic scale with the spkMC. DBSCAN proved to be a valuable aid to identify the precipitates by performing a cluster analysis of the simulation results. The achieved simulations results are in good agreement with those reported in the literature under sequential kinetic Monte Carlo simulations (kMC). The parallel implementation of kMC has provided a 4x speedup over the sequential version.
AccessOpen access
Appears in Collections:CAlg - Resumos em livros de atas/Abstracts in proceedings

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